Mol:BMMCTZ--e005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
29 30 0 0 1 0 0 0 0 0999 V2000
3.7321 -0.0581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 -1.5581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -2.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -0.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 -3.0581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 -2.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9128 -1.2217 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.2437 -1.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3301 -1.5581 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
6.4347 -0.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4128 -0.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6915 0.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8195 0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8141 0.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4516 -2.9430 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
6.7084 -3.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4026 -3.2520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2208 1.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2153 1.6805 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.3198 0.6860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1108 2.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2098 1.7850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6166 2.6986 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
12.5301 2.2918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7030 3.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0233 3.6121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
2 7 1 0 0 0 0
4 8 1 0 0 0 0
17 21 1 0 0 0 0
5 9 1 0 0 0 0
9 12 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
11 18 1 0 0 0 0
14 10 1 0 0 0 0
18 20 1 0 0 0 0
14 16 1 0 0 0 0
18 19 1 4 0 0 0
10 11 1 0 0 0 0
21 22 1 0 0 0 0
11 12 2 0 0 0 0
22 25 1 0 0 0 0
16 17 1 0 0 0 0
25 26 1 0 0 0 0
12 13 1 0 0 0 0
26 28 1 0 0 0 0
1 6 2 0 0 0 0
22 23 2 0 0 0 0
1 2 1 0 0 0 0
22 24 1 0 0 0 0
2 3 2 0 0 0 0
26 27 2 0 0 0 0
3 4 1 0 0 0 0
26 29 1 0 0 0 0
S SKP 7
ID BMMCTZ--e005
NAME 2-(Hydroxyethyl)-thiamine diphosphate
FORMULA C14H23N4O8P2S
EXACTMASS 469.0711
AVERAGEMASS 469.3681
SMILES Cc(n2)nc(N)c(c2)C[n+1](c(C)1)c(C(C)O)sc(CCOP(O)(=O)OP(O)(O)=O)1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C05125
M END
